1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea

C19H18N4O3S — CID 66610926

IUPAC1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
SMILESNc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)
InChIKeyCYPHXCMPISHSDL-UHFFFAOYSA-N
MW382.45 g/mol
LogP2.82
Rot. Bonds5

About 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea

1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea (PubChem CID 66610926) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea.

Molecular Properties

Compound Name1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
PubChem CID66610926
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea
SMILESNc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1
InChIInChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24)
InChIKeyCYPHXCMPISHSDL-UHFFFAOYSA-N
XLogP2.82
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The IUPAC name of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea (CID 66610926) is 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea.
What is the SMILES notation for 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The canonical SMILES for 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea is Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)c3ccccc3)cc2)cn1.
What is the InChIKey of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
The InChIKey is CYPHXCMPISHSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c20-18-11-6-14(12-21-18)13-22-19(24)23-15-7-9-17(10-8-15)27(25,26)16-4-2-1-3-5-16/h1-12H,13H2,(H2,20,21)(H2,22,23,24).
What are the key properties of 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea?
1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea has a molecular weight of 382.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-amino-3-pyridinyl)methyl]-3-[4-(benzenesulfonyl)phenyl]urea is sourced from PubChem (CID 66610926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).