N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea

C43H43Cl2N9O7S2 — CID 158210988

IUPACN-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(N)n2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(NC(N)=O)n2)cc1
InChIInChI=1S/C22H22ClN5O4S.C21H21ClN4O3S/c1-22(2,3)13-7-9-15(10-8-13)33(31,32)28-17-11-14(23)12-25-19(17)20(29)16-5-4-6-18(26-16)27-21(24)30;1-21(2,3)13-7-9-15(10-8-13)30(28,29)26-17-11-14(22)12-24-19(17)20(27)16-5-4-6-18(23)25-16/h4-12,28H,1-3H3,(H3,24,26,27,30);4-12,26H,1-3H3,(H2,23,25)
InChIKeyGCBOZHVVKHGXCR-UHFFFAOYSA-N
MW932.91 g/mol
LogP7.99
Rot. Bonds11

About N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea

N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea (PubChem CID 158210988) has the molecular formula C43H43Cl2N9O7S2 and a molecular weight of 932.91 g/mol. Its IUPAC name is N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea.

Molecular Properties

Compound NameN-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea
PubChem CID158210988
Molecular FormulaC43H43Cl2N9O7S2
Molecular Weight932.91 g/mol
Exact Mass931.21
IUPAC NameN-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(N)n2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(NC(N)=O)n2)cc1
InChIInChI=1S/C22H22ClN5O4S.C21H21ClN4O3S/c1-22(2,3)13-7-9-15(10-8-13)33(31,32)28-17-11-14(23)12-25-19(17)20(29)16-5-4-6-18(26-16)27-21(24)30;1-21(2,3)13-7-9-15(10-8-13)30(28,29)26-17-11-14(22)12-24-19(17)20(27)16-5-4-6-18(23)25-16/h4-12,28H,1-3H3,(H3,24,26,27,30);4-12,26H,1-3H3,(H2,23,25)
InChIKeyGCBOZHVVKHGXCR-UHFFFAOYSA-N
XLogP7.99
TPSA259.18 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.91
LogP ≤ 57.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea?
The IUPAC name of N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea (CID 158210988) is N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea.
What is the SMILES notation for N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea?
The canonical SMILES for N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea is CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(N)n2)cc1.CC(C)(C)c1ccc(S(=O)(=O)Nc2cc(Cl)cnc2C(=O)c2cccc(NC(N)=O)n2)cc1.
What is the InChIKey of N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea?
The InChIKey is GCBOZHVVKHGXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O4S.C21H21ClN4O3S/c1-22(2,3)13-7-9-15(10-8-13)33(31,32)28-17-11-14(23)12-25-19(17)20(29)16-5-4-6-18(26-16)27-21(24)30;1-21(2,3)13-7-9-15(10-8-13)30(28,29)26-17-11-14(22)12-24-19(17)20(27)16-5-4-6-18(23)25-16/h4-12,28H,1-3H3,(H3,24,26,27,30);4-12,26H,1-3H3,(H2,23,25).
What are the key properties of N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea?
N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea has a molecular weight of 932.91 g/mol, XLogP of 7.99, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-aminopyridine-2-carbonyl)-5-chloro-3-pyridinyl]-4-tert-butylbenzenesulfonamide;[6-[3-[(4-tert-butylphenyl)sulfonylamino]-5-chloropyridine-2-carbonyl]-2-pyridinyl]urea is sourced from PubChem (CID 158210988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).