N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide

C19H25ClN6O2S2 — CID 66927369

IUPACN-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C(C)(C)C)[nH]n3)n2)s1
InChIInChI=1S/C19H25ClN6O2S2/c1-18(2,3)13-9-14(25-24-13)22-16-11(20)10-21-17(23-16)12-7-8-15(29-12)30(27,28)26-19(4,5)6/h7-10,26H,1-6H3,(H2,21,22,23,24,25)
InChIKeyYGMPZOSHTXFLAT-UHFFFAOYSA-N
MW469.04 g/mol
LogP4.70
Rot. Bonds5

About N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide

N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide (PubChem CID 66927369) has the molecular formula C19H25ClN6O2S2 and a molecular weight of 469.04 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide
PubChem CID66927369
Molecular FormulaC19H25ClN6O2S2
Molecular Weight469.04 g/mol
Exact Mass468.12
IUPAC NameN-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C(C)(C)C)[nH]n3)n2)s1
InChIInChI=1S/C19H25ClN6O2S2/c1-18(2,3)13-9-14(25-24-13)22-16-11(20)10-21-17(23-16)12-7-8-15(29-12)30(27,28)26-19(4,5)6/h7-10,26H,1-6H3,(H2,21,22,23,24,25)
InChIKeyYGMPZOSHTXFLAT-UHFFFAOYSA-N
XLogP4.70
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.04
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide (CID 66927369) is N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(-c2ncc(Cl)c(Nc3cc(C(C)(C)C)[nH]n3)n2)s1.
What is the InChIKey of N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide?
The InChIKey is YGMPZOSHTXFLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN6O2S2/c1-18(2,3)13-9-14(25-24-13)22-16-11(20)10-21-17(23-16)12-7-8-15(29-12)30(27,28)26-19(4,5)6/h7-10,26H,1-6H3,(H2,21,22,23,24,25).
What are the key properties of N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide has a molecular weight of 469.04 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-chloropyrimidin-2-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 66927369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).