2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide

C22H29N5O3S — CID 138492329

IUPAC2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide
SMILESCCCN(CCC)C(O)C1=Cc2ccc(S(=O)(=O)Nc3cccnc3)cc2N=C(N)C1
InChIInChI=1S/C22H29N5O3S/c1-3-10-27(11-4-2)22(28)17-12-16-7-8-19(14-20(16)25-21(23)13-17)31(29,30)26-18-6-5-9-24-15-18/h5-9,12,14-15,22,26,28H,3-4,10-11,13H2,1-2H3,(H2,23,25)
InChIKeyCAIVFMUWRTXMQW-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.10
Rot. Bonds9

About 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide

2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide (PubChem CID 138492329) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide.

Molecular Properties

Compound Name2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide
PubChem CID138492329
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide
SMILESCCCN(CCC)C(O)C1=Cc2ccc(S(=O)(=O)Nc3cccnc3)cc2N=C(N)C1
InChIInChI=1S/C22H29N5O3S/c1-3-10-27(11-4-2)22(28)17-12-16-7-8-19(14-20(16)25-21(23)13-17)31(29,30)26-18-6-5-9-24-15-18/h5-9,12,14-15,22,26,28H,3-4,10-11,13H2,1-2H3,(H2,23,25)
InChIKeyCAIVFMUWRTXMQW-UHFFFAOYSA-N
XLogP3.10
TPSA120.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-pyridin-3-ylnaphthalene-2-sulfonamide
CID 849014
3-amino-4-fluoro-N-pyridin-3-ylbenzenesulfonamide
CID 29034135
3-amino-4-methoxy-N-pyridin-3-ylbenzenesulfonamide
CID 29275645
4-ethyl-3-(methylaminomethyl)-N-pyridin-3-ylbenzenesulfonamide
CID 106033343
3-propan-2-yl-4-propoxy-N-pyridin-3-ylbenzenesulfonamide
CID 16645112
2-amino-8-methylsulfonyl-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
CID 142430868
4-hydroxy-3-nitro-N-pyridin-3-ylbenzenesulfonamide
CID 43217817
2-[(2S)-2-aminobutanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 70779006
4-acetyl-N-pyridin-3-ylbenzenesulfonamide
CID 22750329
2-[(2S)-2-aminohexanoyl]-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70786751
3-bromo-4-fluoro-N-pyridin-3-ylbenzenesulfonamide
CID 71991673
2-(2-methylbutanoyl)-N-pyridin-3-yl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70745751

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide?
The IUPAC name of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide (CID 138492329) is 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide.
What is the SMILES notation for 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide?
The canonical SMILES for 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide is CCCN(CCC)C(O)C1=Cc2ccc(S(=O)(=O)Nc3cccnc3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide?
The InChIKey is CAIVFMUWRTXMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-3-10-27(11-4-2)22(28)17-12-16-7-8-19(14-20(16)25-21(23)13-17)31(29,30)26-18-6-5-9-24-15-18/h5-9,12,14-15,22,26,28H,3-4,10-11,13H2,1-2H3,(H2,23,25).
What are the key properties of 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide?
2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide has a molecular weight of 443.57 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(dipropylamino)-hydroxymethyl]-N-pyridin-3-yl-3H-1-benzazepine-8-sulfonamide is sourced from PubChem (CID 138492329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).